============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 10 1.040 10.839 17.571 5.318 -99.200 -91.000 TRP6 10 1.020 11.437 19.876 5.626 -99.200 -91.000 TYR 15 0.840 0.582 19.006 22.211 -99.200 -91.000 PHE 17 1.000 10.838 22.550 24.637 -99.200 -91.000 TRP 42 1.040 15.816 15.756 25.342 -99.200 -91.000 TRP6 42 1.020 14.855 17.938 25.621 -99.200 -91.000 TRP 43 1.040 13.011 11.889 17.838 -99.200 -91.000 TRP6 43 1.020 11.660 11.162 15.994 -99.200 -91.000 TYR 54 0.840 20.352 17.794 19.871 -99.200 -91.000 TYR 57 0.840 9.172 10.254 22.605 -99.200 -91.000 TYR 63 0.840 4.673 17.590 6.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2mA6 GLY 473 HA2 0.01 -0.06 0.16 -0.51 4.01 3.61 2k2mA6 GLY 473 HA3 0.00 -0.01 0.17 -0.51 4.01 3.66 2k2mA6 PRO 474 HA 0.01 0.09 0.52 -0.51 4.44 4.56 2k2mA6 PRO 474 HB2 0.02 -0.20 0.05 -0.04 2.28 2.10 2k2mA6 PRO 474 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 2k2mA6 PRO 474 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 2k2mA6 PRO 474 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2k2mA6 PRO 474 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 2k2mA6 PRO 474 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 2k2mA6 LEU 475 H 0.01 0.09 0.16 -0.55 8.37 8.09 2k2mA6 LEU 475 HA 0.01 0.25 0.67 -0.75 4.35 4.52 2k2mA6 LEU 475 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 2k2mA6 LEU 475 HB3 0.01 0.02 0.16 -0.04 1.64 1.78 2k2mA6 LEU 475 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 2k2mA6 LEU 475 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 2k2mA6 LEU 475 HD23 0.01 0.04 -0.11 -0.04 0.89 0.78 2k2mA6 GLY 476 H 0.01 0.08 -0.21 -0.55 8.43 7.77 2k2mA6 GLY 476 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2k2mA6 GLY 476 HA3 0.01 0.18 0.51 -0.51 4.01 4.20 2k2mA6 SER 477 H 0.02 -0.01 -0.16 -0.55 8.46 7.77 2k2mA6 SER 477 HA 0.02 0.17 0.40 -0.75 4.49 4.33 2k2mA6 SER 477 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 2k2mA6 SER 477 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 2k2mA6 GLY 478 H 0.04 0.48 -0.61 -0.55 8.43 7.79 2k2mA6 GLY 478 HA2 0.08 0.11 0.42 -0.51 4.01 4.10 2k2mA6 GLY 478 HA3 0.08 0.02 0.28 -0.51 4.01 3.88 2k2mA6 ALA 479 H 0.05 0.41 -0.25 -0.55 8.40 8.06 2k2mA6 ALA 479 HA 0.06 0.09 0.50 -0.75 4.34 4.24 2k2mA6 ALA 479 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 2k2mA6 LEU 480 H 0.14 0.56 0.26 -0.55 8.37 8.78 2k2mA6 LEU 480 HA 0.04 0.13 0.71 -0.75 4.35 4.48 2k2mA6 LEU 480 HB2 0.36 0.05 -0.08 -0.04 1.64 1.93 2k2mA6 LEU 480 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 2k2mA6 LEU 480 HG 0.11 -0.10 -0.54 -0.04 1.64 1.07 2k2mA6 LEU 480 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.01 2k2mA6 LEU 480 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.84 2k2mA6 LYS 481 H -0.04 0.22 0.13 -0.55 8.42 8.18 2k2mA6 LYS 481 HA 0.22 0.14 0.93 -0.75 4.32 4.85 2k2mA6 LYS 481 HB2 0.05 0.01 -0.11 -0.04 1.87 1.78 2k2mA6 LYS 481 HB3 0.01 0.01 0.11 -0.04 1.79 1.87 2k2mA6 LYS 481 HG2 0.14 0.02 0.10 -0.04 1.46 1.68 2k2mA6 LYS 481 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.46 2k2mA6 LYS 481 HD2 0.13 -0.05 -0.11 -0.04 1.69 1.61 2k2mA6 LYS 481 HD3 0.19 0.12 -0.29 -0.04 1.68 1.66 2k2mA6 LYS 481 HE2 0.27 0.01 -0.02 -0.04 2.99 3.21 2k2mA6 LYS 481 HE3 0.19 -0.04 0.05 -0.04 2.99 3.15 2k2mA6 TRP 482 H 0.46 0.20 0.20 -0.55 7.97 8.28 2k2mA6 TRP 482 HA 0.04 0.13 1.01 -0.75 4.62 5.05 2k2mA6 TRP 482 HB2 0.10 0.00 0.05 -0.04 3.23 3.35 2k2mA6 TRP 482 HB3 -0.18 0.06 -0.03 -0.04 3.23 3.04 2k2mA6 TRP 482 HD1 0.08 0.00 -0.27 -0.04 7.22 6.99 2k2mA6 TRP 482 HE1 0.02 0.00 -0.13 -0.04 10.20 10.06 2k2mA6 TRP 482 HE3 -0.15 0.02 -0.45 -0.04 7.59 6.97 2k2mA6 TRP 482 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.32 2k2mA6 TRP 482 HZ3 -0.07 0.13 -0.16 -0.04 7.13 7.00 2k2mA6 TRP 482 HH2 -0.03 0.01 -0.07 -0.04 7.19 7.07 2k2mA6 VAL 483 H 0.21 0.78 0.31 -0.55 8.24 8.98 2k2mA6 VAL 483 HA 0.20 0.16 0.85 -0.75 4.13 4.59 2k2mA6 VAL 483 HB 0.10 0.09 -0.01 -0.04 2.12 2.26 2k2mA6 VAL 483 HG13 0.33 -0.03 -0.22 -0.04 0.97 1.01 2k2mA6 VAL 483 HG23 0.17 -0.04 -0.11 -0.04 0.95 0.92 2k2mA6 LEU 484 H 0.15 0.38 0.02 -0.55 8.37 8.37 2k2mA6 LEU 484 HA 0.02 0.03 0.84 -0.75 4.35 4.49 2k2mA6 LEU 484 HB2 0.21 -0.09 0.05 -0.04 1.64 1.77 2k2mA6 LEU 484 HB3 0.11 0.06 0.02 -0.04 1.64 1.79 2k2mA6 LEU 484 HG 0.03 0.35 0.03 -0.04 1.64 2.01 2k2mA6 LEU 484 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2k2mA6 LEU 484 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 2k2mA6 CYS 485 H 0.02 0.47 0.23 -0.55 8.50 8.67 2k2mA6 CYS 485 HA -0.01 0.10 0.78 -0.75 4.58 4.70 2k2mA6 CYS 485 HB2 0.03 -0.04 0.05 -0.04 2.97 2.97 2k2mA6 CYS 485 HB3 0.01 0.01 -0.05 -0.04 2.97 2.90 2k2mA6 ASN 486 H -0.03 0.63 0.30 -0.55 8.53 8.88 2k2mA6 ASN 486 HA -0.21 0.17 0.79 -0.75 4.76 4.75 2k2mA6 ASN 486 HB2 -0.07 0.10 -0.20 -0.04 2.88 2.66 2k2mA6 ASN 486 HB3 -0.47 -0.05 -0.03 -0.04 2.79 2.20 2k2mA6 ASN 486 HD21 -0.12 -0.02 -0.02 -0.04 7.03 6.83 2k2mA6 ASN 486 HD22 -0.08 -0.04 -0.02 -0.04 7.74 7.56 2k2mA6 TYR 487 H 0.03 0.25 0.16 -0.55 8.29 8.18 2k2mA6 TYR 487 HA 0.00 0.03 0.72 -0.75 4.56 4.56 2k2mA6 TYR 487 HB2 -0.02 -0.02 0.06 -0.04 3.06 3.03 2k2mA6 TYR 487 HB3 0.01 0.03 0.03 -0.04 2.98 3.00 2k2mA6 TYR 487 HD2 -0.04 -0.03 -0.00 -0.04 7.15 7.03 2k2mA6 TYR 487 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 2k2mA6 ASP 488 H 0.11 0.10 0.13 -0.55 8.40 8.19 2k2mA6 ASP 488 HA 0.11 0.10 0.49 -0.75 4.63 4.58 2k2mA6 ASP 488 HB2 0.06 -0.18 0.21 -0.04 2.71 2.75 2k2mA6 ASP 488 HB3 0.07 0.03 0.17 -0.04 2.70 2.93 2k2mA6 PHE 489 H 0.18 0.65 0.25 -0.55 8.34 8.86 2k2mA6 PHE 489 HA 0.04 0.09 0.73 -0.75 4.62 4.72 2k2mA6 PHE 489 HB2 0.03 0.13 -0.11 -0.04 3.15 3.15 2k2mA6 PHE 489 HB3 0.05 -0.04 0.19 -0.04 3.06 3.21 2k2mA6 PHE 489 HD2 0.06 0.01 -0.00 -0.04 7.28 7.30 2k2mA6 PHE 489 HE2 0.18 -0.04 -0.01 -0.04 7.38 7.47 2k2mA6 PHE 489 HZ 0.39 -0.03 0.00 -0.04 7.32 7.64 2k2mA6 GLN 490 H -0.19 0.18 0.09 -0.55 8.47 8.01 2k2mA6 GLN 490 HA -0.04 -0.04 0.71 -0.75 4.36 4.24 2k2mA6 GLN 490 HB2 -0.06 0.00 0.08 -0.04 2.15 2.13 2k2mA6 GLN 490 HB3 -0.14 0.05 0.07 -0.04 2.02 1.96 2k2mA6 GLN 490 HG2 -0.06 0.04 -0.17 -0.04 2.40 2.18 2k2mA6 GLN 490 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 2k2mA6 GLN 490 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.86 2k2mA6 GLN 490 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 2k2mA6 ALA 491 H -0.02 0.00 0.05 -0.55 8.40 7.89 2k2mA6 ALA 491 HA -0.09 0.21 0.69 -0.75 4.34 4.40 2k2mA6 ALA 491 HB3 0.20 0.00 -0.33 -0.04 1.41 1.24 2k2mA6 ARG 492 H 0.07 -0.01 -0.03 -0.55 8.46 7.93 2k2mA6 ARG 492 HA 0.05 0.11 0.39 -0.75 4.34 4.13 2k2mA6 ARG 492 HB2 0.01 0.09 -0.06 -0.04 1.90 1.89 2k2mA6 ARG 492 HB3 0.02 0.06 0.23 -0.04 1.80 2.07 2k2mA6 ARG 492 HG2 0.03 -0.00 0.16 -0.04 1.67 1.81 2k2mA6 ARG 492 HG3 0.02 -0.18 0.03 -0.04 1.67 1.50 2k2mA6 ARG 492 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2k2mA6 ARG 492 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2k2mA6 ASN 493 H 0.06 -0.10 -0.52 -0.55 8.53 7.42 2k2mA6 ASN 493 HA 0.02 0.17 0.55 -0.75 4.76 4.74 2k2mA6 ASN 493 HB2 0.03 0.14 -0.01 -0.04 2.88 2.99 2k2mA6 ASN 493 HB3 0.04 -0.12 -0.01 -0.04 2.79 2.66 2k2mA6 ASN 493 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 2k2mA6 ASN 493 HD22 -0.03 0.04 0.01 -0.04 7.74 7.71 2k2mA6 SER 494 H 0.01 0.14 0.16 -0.55 8.46 8.22 2k2mA6 SER 494 HA 0.02 0.13 0.46 -0.75 4.49 4.35 2k2mA6 SER 494 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2k2mA6 SER 494 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2k2mA6 SER 495 H 0.02 -0.04 -0.32 -0.55 8.46 7.58 2k2mA6 SER 495 HA 0.11 0.21 0.63 -0.75 4.49 4.70 2k2mA6 SER 495 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 2k2mA6 SER 495 HB3 0.01 0.08 -0.09 -0.04 3.93 3.89 2k2mA6 GLU 496 H 0.09 0.44 -0.13 -0.55 8.60 8.45 2k2mA6 GLU 496 HA 0.23 0.07 0.85 -0.75 4.29 4.68 2k2mA6 GLU 496 HB2 0.14 -0.23 -0.08 -0.04 2.09 1.88 2k2mA6 GLU 496 HB3 0.32 0.12 0.08 -0.04 1.99 2.47 2k2mA6 GLU 496 HG2 0.13 0.19 -0.03 -0.04 2.34 2.59 2k2mA6 GLU 496 HG3 0.02 -0.16 -0.47 -0.04 2.34 1.69 2k2mA6 LEU 497 H 0.23 0.39 0.13 -0.55 8.37 8.57 2k2mA6 LEU 497 HA 0.10 0.09 0.89 -0.75 4.35 4.67 2k2mA6 LEU 497 HB2 0.08 0.12 -0.32 -0.04 1.64 1.48 2k2mA6 LEU 497 HB3 0.11 0.01 -0.13 -0.04 1.64 1.59 2k2mA6 LEU 497 HG 0.08 0.13 -0.13 -0.04 1.64 1.67 2k2mA6 LEU 497 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 2k2mA6 LEU 497 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.66 2k2mA6 SER 498 H 0.08 0.15 0.21 -0.55 8.46 8.36 2k2mA6 SER 498 HA 0.12 0.31 0.84 -0.75 4.49 5.01 2k2mA6 SER 498 HB2 0.04 0.09 0.00 -0.04 3.95 4.04 2k2mA6 SER 498 HB3 0.03 -0.21 0.22 -0.04 3.93 3.93 2k2mA6 VAL 499 H 0.18 0.64 0.36 -0.55 8.24 8.87 2k2mA6 VAL 499 HA 0.08 0.09 0.76 -0.75 4.13 4.31 2k2mA6 VAL 499 HB 0.08 0.04 -0.01 -0.04 2.12 2.18 2k2mA6 VAL 499 HG13 0.09 0.03 -0.27 -0.04 0.97 0.79 2k2mA6 VAL 499 HG23 0.15 0.03 -0.03 -0.04 0.95 1.06 2k2mA6 LYS 500 H 0.06 0.18 0.13 -0.55 8.42 8.24 2k2mA6 LYS 500 HA 0.05 0.10 0.75 -0.75 4.32 4.47 2k2mA6 LYS 500 HB2 0.03 0.01 -0.02 -0.04 1.87 1.86 2k2mA6 LYS 500 HB3 0.02 -0.01 0.01 -0.04 1.79 1.78 2k2mA6 LYS 500 HG2 0.04 -0.03 -0.21 -0.04 1.46 1.21 2k2mA6 LYS 500 HG3 0.03 0.07 -0.07 -0.04 1.46 1.45 2k2mA6 LYS 500 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 2k2mA6 LYS 500 HD3 0.04 0.00 -0.10 -0.04 1.68 1.58 2k2mA6 LYS 500 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 2k2mA6 LYS 500 HE3 0.03 -0.02 -0.22 -0.04 2.99 2.74 2k2mA6 GLN 501 H 0.03 0.14 0.07 -0.55 8.47 8.16 2k2mA6 GLN 501 HA -0.02 0.07 -0.12 -0.75 4.36 3.54 2k2mA6 GLN 501 HB2 -0.01 -0.15 0.01 -0.04 2.15 1.96 2k2mA6 GLN 501 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2k2mA6 GLN 501 HG2 -0.06 0.02 -0.17 -0.04 2.40 2.14 2k2mA6 GLN 501 HG3 -0.14 0.14 -0.21 -0.04 2.39 2.14 2k2mA6 GLN 501 HE21 -0.12 0.03 0.01 -0.04 6.97 6.85 2k2mA6 GLN 501 HE22 -0.09 -0.04 0.03 -0.04 7.69 7.55 2k2mA6 ARG 502 H 0.01 -0.09 -0.53 -0.55 8.46 7.30 2k2mA6 ARG 502 HA -0.00 0.27 0.71 -0.75 4.34 4.56 2k2mA6 ARG 502 HB2 0.00 -0.06 -0.02 -0.04 1.90 1.79 2k2mA6 ARG 502 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 2k2mA6 ARG 502 HG2 -0.01 -0.13 -0.23 -0.04 1.67 1.26 2k2mA6 ARG 502 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.57 2k2mA6 ARG 502 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2k2mA6 ARG 502 HD3 -0.02 0.25 -0.21 -0.04 3.22 3.21 2k2mA6 ASP 503 H 0.02 0.47 -0.15 -0.55 8.40 8.19 2k2mA6 ASP 503 HA 0.02 0.11 0.75 -0.75 4.63 4.75 2k2mA6 ASP 503 HB2 0.03 -0.15 0.11 -0.04 2.71 2.66 2k2mA6 ASP 503 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 2k2mA6 VAL 504 H 0.04 0.18 0.18 -0.55 8.24 8.08 2k2mA6 VAL 504 HA 0.03 0.20 0.92 -0.75 4.13 4.53 2k2mA6 VAL 504 HB -0.12 0.04 -0.13 -0.04 2.12 1.87 2k2mA6 VAL 504 HG13 -0.13 -0.01 0.03 -0.04 0.97 0.82 2k2mA6 VAL 504 HG23 -0.43 0.01 -0.15 -0.04 0.95 0.34 2k2mA6 LEU 505 H 0.17 0.58 0.22 -0.55 8.37 8.79 2k2mA6 LEU 505 HA 0.12 0.24 0.85 -0.75 4.35 4.81 2k2mA6 LEU 505 HB2 0.04 0.05 -0.16 -0.04 1.64 1.53 2k2mA6 LEU 505 HB3 -0.02 -0.03 -0.27 -0.04 1.64 1.29 2k2mA6 LEU 505 HG 0.08 0.06 -0.50 -0.04 1.64 1.23 2k2mA6 LEU 505 HD13 0.06 -0.00 -0.31 -0.04 0.93 0.63 2k2mA6 LEU 505 HD23 0.04 -0.02 -0.31 -0.04 0.89 0.56 2k2mA6 GLU 506 H -0.42 0.50 0.26 -0.55 8.60 8.40 2k2mA6 GLU 506 HA -0.80 0.13 0.92 -0.75 4.29 3.79 2k2mA6 GLU 506 HB2 -2.33 -0.00 0.02 -0.04 2.09 -0.26 2k2mA6 GLU 506 HB3 -0.74 -0.01 0.14 -0.04 1.99 1.34 2k2mA6 GLU 506 HG2 -1.54 0.02 -0.09 -0.04 2.34 0.69 2k2mA6 GLU 506 HG3 -1.07 -0.03 -0.05 -0.04 2.34 1.15 2k2mA6 VAL 507 H -0.21 0.48 0.33 -0.55 8.24 8.28 2k2mA6 VAL 507 HA -0.07 0.11 0.70 -0.75 4.13 4.12 2k2mA6 VAL 507 HB 0.16 -0.00 -0.04 -0.04 2.12 2.19 2k2mA6 VAL 507 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 2k2mA6 VAL 507 HG23 -0.20 0.01 -0.20 -0.04 0.95 0.52 2k2mA6 LEU 508 H -0.12 0.64 0.38 -0.55 8.37 8.73 2k2mA6 LEU 508 HA -0.13 0.14 0.66 -0.75 4.35 4.26 2k2mA6 LEU 508 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 2k2mA6 LEU 508 HB3 -0.11 -0.02 -0.01 -0.04 1.64 1.46 2k2mA6 LEU 508 HG -0.16 0.10 -0.11 -0.04 1.64 1.43 2k2mA6 LEU 508 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.59 2k2mA6 LEU 508 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 2k2mA6 ASP 509 H -0.14 0.34 0.24 -0.55 8.40 8.29 2k2mA6 ASP 509 HA -0.17 0.10 0.62 -0.75 4.63 4.42 2k2mA6 ASP 509 HB2 -0.06 0.15 -0.11 -0.04 2.71 2.65 2k2mA6 ASP 509 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.71 2k2mA6 ASP 510 H -0.33 0.17 0.13 -0.55 8.40 7.83 2k2mA6 ASP 510 HA -1.20 0.20 0.76 -0.75 4.63 3.63 2k2mA6 ASP 510 HB2 -2.07 0.06 0.10 -0.04 2.71 0.76 2k2mA6 ASP 510 HB3 -1.66 0.03 -0.15 -0.04 2.70 0.87 2k2mA6 SER 511 H -0.18 0.02 0.07 -0.55 8.46 7.82 2k2mA6 SER 511 HA -0.10 0.10 0.38 -0.75 4.49 4.12 2k2mA6 SER 511 HB2 -0.08 -0.03 0.13 -0.04 3.95 3.93 2k2mA6 SER 511 HB3 -0.03 0.01 0.04 -0.04 3.93 3.90 2k2mA6 ARG 512 H 0.02 0.08 -0.43 -0.55 8.46 7.57 2k2mA6 ARG 512 HA 0.09 0.17 0.70 -0.75 4.34 4.55 2k2mA6 ARG 512 HB2 0.19 0.10 -0.08 -0.04 1.90 2.07 2k2mA6 ARG 512 HB3 0.19 -0.12 0.07 -0.04 1.80 1.90 2k2mA6 ARG 512 HG2 0.06 0.10 -0.10 -0.04 1.67 1.69 2k2mA6 ARG 512 HG3 0.06 -0.07 -0.31 -0.04 1.67 1.30 2k2mA6 ARG 512 HD2 0.05 0.02 -0.05 -0.04 3.22 3.20 2k2mA6 ARG 512 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 2k2mA6 LYS 513 H 0.19 0.15 0.09 -0.55 8.42 8.29 2k2mA6 LYS 513 HA 0.16 0.10 0.40 -0.75 4.32 4.23 2k2mA6 LYS 513 HB2 0.18 -0.01 0.08 -0.04 1.87 2.08 2k2mA6 LYS 513 HB3 0.09 -0.03 0.07 -0.04 1.79 1.88 2k2mA6 LYS 513 HG2 0.08 0.05 0.05 -0.04 1.46 1.60 2k2mA6 LYS 513 HG3 0.12 -0.01 0.10 -0.04 1.46 1.63 2k2mA6 LYS 513 HD2 0.15 -0.00 0.02 -0.04 1.69 1.82 2k2mA6 LYS 513 HD3 0.14 -0.00 0.03 -0.04 1.68 1.80 2k2mA6 LYS 513 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 2k2mA6 LYS 513 HE3 0.08 0.02 0.02 -0.04 2.99 3.06 2k2mA6 TRP 514 H 0.47 0.03 -0.28 -0.55 7.97 7.65 2k2mA6 TRP 514 HA 0.19 0.18 0.55 -0.75 4.62 4.78 2k2mA6 TRP 514 HB2 0.09 -0.03 0.05 -0.04 3.23 3.30 2k2mA6 TRP 514 HB3 0.21 0.03 -0.10 -0.04 3.23 3.32 2k2mA6 TRP 514 HD1 0.05 -0.06 -0.04 -0.04 7.22 7.13 2k2mA6 TRP 514 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 2k2mA6 TRP 514 HE3 0.08 0.00 -0.50 -0.04 7.59 7.13 2k2mA6 TRP 514 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2k2mA6 TRP 514 HZ3 0.02 0.09 -0.02 -0.04 7.13 7.17 2k2mA6 TRP 514 HH2 0.19 0.02 -0.02 -0.04 7.19 7.34 2k2mA6 TRP 515 H 0.41 0.42 0.24 -0.55 7.97 8.50 2k2mA6 TRP 515 HA 0.12 0.13 0.71 -0.75 4.62 4.82 2k2mA6 TRP 515 HB2 0.04 0.00 0.07 -0.04 3.23 3.30 2k2mA6 TRP 515 HB3 0.02 0.02 -0.02 -0.04 3.23 3.20 2k2mA6 TRP 515 HD1 0.07 0.02 -0.26 -0.04 7.22 7.00 2k2mA6 TRP 515 HE1 -0.09 0.05 -0.01 -0.04 10.20 10.12 2k2mA6 TRP 515 HE3 0.01 -0.01 -0.11 -0.04 7.59 7.44 2k2mA6 TRP 515 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.34 2k2mA6 TRP 515 HZ3 0.03 -0.00 -0.12 -0.04 7.13 7.00 2k2mA6 TRP 515 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.10 2k2mA6 LYS 516 H 0.07 0.56 0.39 -0.55 8.42 8.89 2k2mA6 LYS 516 HA -0.33 0.27 0.88 -0.75 4.32 4.39 2k2mA6 LYS 516 HB2 -0.35 0.01 0.10 -0.04 1.87 1.60 2k2mA6 LYS 516 HB3 -0.16 -0.17 0.17 -0.04 1.79 1.58 2k2mA6 LYS 516 HG2 -0.28 0.03 -0.13 -0.04 1.46 1.04 2k2mA6 LYS 516 HG3 -0.85 0.04 -0.04 -0.04 1.46 0.58 2k2mA6 LYS 516 HD2 -0.20 -0.01 -0.06 -0.04 1.69 1.38 2k2mA6 LYS 516 HD3 -0.14 -0.03 -0.09 -0.04 1.68 1.37 2k2mA6 LYS 516 HE2 -0.15 0.02 -0.09 -0.04 2.99 2.72 2k2mA6 LYS 516 HE3 -0.22 -0.00 -0.10 -0.04 2.99 2.63 2k2mA6 VAL 517 H -0.13 0.61 0.37 -0.55 8.24 8.55 2k2mA6 VAL 517 HA -0.09 0.23 0.88 -0.75 4.13 4.39 2k2mA6 VAL 517 HB -0.03 -0.04 -0.21 -0.04 2.12 1.80 2k2mA6 VAL 517 HG13 0.10 0.00 -0.43 -0.04 0.97 0.60 2k2mA6 VAL 517 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 2k2mA6 ARG 518 H -0.16 0.54 0.25 -0.55 8.46 8.54 2k2mA6 ARG 518 HA -0.07 0.18 1.00 -0.75 4.34 4.70 2k2mA6 ARG 518 HB2 -0.11 -0.01 0.03 -0.04 1.90 1.76 2k2mA6 ARG 518 HB3 -0.19 -0.02 0.19 -0.04 1.80 1.75 2k2mA6 ARG 518 HG2 -0.09 -0.04 -0.08 -0.04 1.67 1.42 2k2mA6 ARG 518 HG3 -0.05 0.18 0.04 -0.04 1.67 1.80 2k2mA6 ARG 518 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.09 2k2mA6 ARG 518 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.06 2k2mA6 ASP 519 H -0.01 0.21 0.06 -0.55 8.40 8.11 2k2mA6 ASP 519 HA 0.05 0.18 0.55 -0.75 4.63 4.65 2k2mA6 ASP 519 HB2 0.04 0.00 0.09 -0.04 2.71 2.81 2k2mA6 ASP 519 HB3 0.03 0.06 0.00 -0.04 2.70 2.76 2k2mA6 PRO 520 HA 0.11 0.16 0.44 -0.51 4.44 4.64 2k2mA6 PRO 520 HB2 0.06 0.04 0.08 -0.04 2.28 2.41 2k2mA6 PRO 520 HB3 0.13 0.08 0.15 -0.04 2.02 2.33 2k2mA6 PRO 520 HG2 0.05 -0.01 0.07 -0.04 2.03 2.11 2k2mA6 PRO 520 HG3 0.07 0.06 0.14 -0.04 2.03 2.26 2k2mA6 PRO 520 HD2 0.07 0.01 0.25 -0.04 3.68 3.96 2k2mA6 PRO 520 HD3 0.13 0.41 0.30 -0.04 3.65 4.46 2k2mA6 ALA 521 H 0.04 -0.01 -0.34 -0.55 8.40 7.55 2k2mA6 ALA 521 HA 0.03 0.15 0.59 -0.75 4.34 4.36 2k2mA6 ALA 521 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2k2mA6 GLY 522 H 0.02 0.12 -0.24 -0.55 8.43 7.78 2k2mA6 GLY 522 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 2k2mA6 GLY 522 HA3 0.01 0.15 0.68 -0.51 4.01 4.34 2k2mA6 GLN 523 H 0.01 -0.13 -0.00 -0.55 8.47 7.80 2k2mA6 GLN 523 HA 0.00 0.23 0.72 -0.75 4.36 4.56 2k2mA6 GLN 523 HB2 0.02 -0.05 0.03 -0.04 2.15 2.10 2k2mA6 GLN 523 HB3 0.01 0.03 0.16 -0.04 2.02 2.18 2k2mA6 GLN 523 HG2 0.01 0.09 -0.23 -0.04 2.40 2.23 2k2mA6 GLN 523 HG3 0.02 -0.07 -0.12 -0.04 2.39 2.18 2k2mA6 GLN 523 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 2k2mA6 GLN 523 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2k2mA6 GLU 524 H -0.00 0.26 0.19 -0.55 8.60 8.50 2k2mA6 GLU 524 HA -0.05 0.22 0.82 -0.75 4.29 4.53 2k2mA6 GLU 524 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 2k2mA6 GLU 524 HB3 -0.10 0.01 0.00 -0.04 1.99 1.86 2k2mA6 GLU 524 HG2 -0.08 0.03 -0.03 -0.04 2.34 2.22 2k2mA6 GLU 524 HG3 -0.04 0.03 -0.46 -0.04 2.34 1.82 2k2mA6 GLY 525 H -0.08 0.57 0.30 -0.55 8.43 8.67 2k2mA6 GLY 525 HA2 0.04 0.12 0.28 -0.51 4.01 3.94 2k2mA6 GLY 525 HA3 0.07 -0.05 0.19 -0.51 4.01 3.70 2k2mA6 TYR 526 H 0.28 0.20 0.18 -0.55 8.29 8.40 2k2mA6 TYR 526 HA 0.21 0.30 0.80 -0.75 4.56 5.12 2k2mA6 TYR 526 HB2 0.11 0.17 0.19 -0.04 3.06 3.48 2k2mA6 TYR 526 HB3 0.35 -0.05 -0.10 -0.04 2.98 3.14 2k2mA6 TYR 526 HD2 0.13 0.16 -0.17 -0.04 7.15 7.23 2k2mA6 TYR 526 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.79 2k2mA6 VAL 527 H 0.35 0.56 0.20 -0.55 8.24 8.80 2k2mA6 VAL 527 HA 0.04 0.10 0.65 -0.75 4.13 4.17 2k2mA6 VAL 527 HB -0.28 0.07 0.01 -0.04 2.12 1.87 2k2mA6 VAL 527 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 2k2mA6 VAL 527 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.78 2k2mA6 PRO 528 HA -0.77 0.17 0.49 -0.51 4.44 3.83 2k2mA6 PRO 528 HB2 -0.66 -0.09 0.05 -0.04 2.28 1.54 2k2mA6 PRO 528 HB3 -1.19 0.05 0.08 -0.04 2.02 0.92 2k2mA6 PRO 528 HG2 -0.61 -0.04 0.11 -0.04 2.03 1.45 2k2mA6 PRO 528 HG3 -0.77 0.08 0.08 -0.04 2.03 1.39 2k2mA6 PRO 528 HD2 -0.95 0.14 0.20 -0.04 3.68 3.03 2k2mA6 PRO 528 HD3 -1.29 0.14 0.19 -0.04 3.65 2.65 2k2mA6 TYR 529 H -0.16 0.65 0.42 -0.55 8.29 8.65 2k2mA6 TYR 529 HA -0.82 0.07 0.42 -0.75 4.56 3.47 2k2mA6 TYR 529 HB2 -1.13 0.02 0.12 -0.04 3.06 2.03 2k2mA6 TYR 529 HB3 -0.84 0.13 0.23 -0.04 2.98 2.46 2k2mA6 TYR 529 HD2 -0.26 0.08 0.06 -0.04 7.15 6.99 2k2mA6 TYR 529 HE2 -0.10 -0.02 -0.01 -0.04 6.85 6.69 2k2mA6 ASN 530 H -0.89 -0.01 -0.33 -0.55 8.53 6.75 2k2mA6 ASN 530 HA -0.59 0.11 0.41 -0.75 4.76 3.94 2k2mA6 ASN 530 HB2 -0.75 -0.04 0.08 -0.04 2.88 2.12 2k2mA6 ASN 530 HB3 -0.47 -0.02 0.02 -0.04 2.79 2.28 2k2mA6 ASN 530 HD21 -0.39 -0.02 0.03 -0.04 7.03 6.60 2k2mA6 ASN 530 HD22 -0.23 0.00 0.02 -0.04 7.74 7.49 2k2mA6 ILE 531 H -0.36 0.26 -0.20 -0.55 8.25 7.41 2k2mA6 ILE 531 HA 0.10 0.14 0.67 -0.75 4.18 4.34 2k2mA6 ILE 531 HB 0.06 0.04 0.17 -0.04 1.89 2.12 2k2mA6 ILE 531 HG12 -0.38 -0.08 0.03 -0.04 1.49 1.02 2k2mA6 ILE 531 HG13 -0.30 0.26 0.03 -0.04 1.21 1.16 2k2mA6 ILE 531 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.68 2k2mA6 ILE 531 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.65 2k2mA6 LEU 532 H -0.25 0.19 -0.35 -0.55 8.37 7.42 2k2mA6 LEU 532 HA -0.07 0.13 0.80 -0.75 4.35 4.45 2k2mA6 LEU 532 HB2 -0.39 0.03 0.01 -0.04 1.64 1.25 2k2mA6 LEU 532 HB3 -0.15 0.02 -0.04 -0.04 1.64 1.43 2k2mA6 LEU 532 HG -0.17 0.01 -0.22 -0.04 1.64 1.22 2k2mA6 LEU 532 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.65 2k2mA6 LEU 532 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.62 2k2mA6 THR 533 H -0.03 0.62 0.25 -0.55 8.28 8.56 2k2mA6 THR 533 HA -0.06 0.09 0.58 -0.75 4.39 4.25 2k2mA6 THR 533 HB 0.02 0.04 0.09 -0.04 4.32 4.41 2k2mA6 THR 533 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 2k2mA6 PRO 534 HA 0.18 0.13 0.61 -0.51 4.44 4.85 2k2mA6 PRO 534 HB2 0.11 -0.01 0.01 -0.04 2.28 2.35 2k2mA6 PRO 534 HB3 0.13 0.02 0.12 -0.04 2.02 2.25 2k2mA6 PRO 534 HG2 0.05 0.03 0.04 -0.04 2.03 2.12 2k2mA6 PRO 534 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 2k2mA6 PRO 534 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 2k2mA6 PRO 534 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 2k2mA6 TYR 535 H 0.26 0.23 0.15 -0.55 8.29 8.37 2k2mA6 TYR 535 HA 0.05 0.22 0.79 -0.75 4.56 4.87 2k2mA6 TYR 535 HB2 0.16 -0.05 -0.31 -0.04 3.06 2.81 2k2mA6 TYR 535 HB3 0.19 -0.04 0.12 -0.04 2.98 3.20 2k2mA6 TYR 535 HD2 0.01 0.02 -0.00 -0.04 7.15 7.13 2k2mA6 TYR 535 HE2 -0.15 0.01 -0.05 -0.04 6.85 6.62 2k2mA6 PRO 536 HA -0.03 0.05 0.49 -0.51 4.44 4.44 2k2mA6 PRO 536 HB2 -0.04 0.05 0.10 -0.04 2.28 2.35 2k2mA6 PRO 536 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2k2mA6 PRO 536 HG2 -0.07 0.01 0.11 -0.04 2.03 2.04 2k2mA6 PRO 536 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2k2mA6 PRO 536 HD2 -0.02 0.19 0.05 -0.04 3.68 3.86 2k2mA6 PRO 536 HD3 0.04 0.07 -0.38 -0.04 3.65 3.34 2k2mA6 ALA 537 H -0.10 0.32 0.28 -0.55 8.40 8.35 2k2mA6 ALA 537 HA -0.24 0.12 0.52 -0.75 4.34 3.98 2k2mA6 ALA 537 HB3 -0.16 0.02 0.13 -0.04 1.41 1.35 2k2mA6 ALA 538 H -0.07 0.25 -0.61 -0.55 8.40 7.42 2k2mA6 ALA 538 HA -0.03 0.11 0.81 -0.75 4.34 4.48 2k2mA6 ALA 538 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 2k2mA6 ALA 539 H -0.03 0.17 0.08 -0.55 8.40 8.08 2k2mA6 ALA 539 HA -0.03 0.05 0.28 -0.75 4.34 3.89 2k2mA6 ALA 539 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2k2mA6 SER 540 H -0.05 -0.02 -0.50 -0.55 8.46 7.34 2k2mA6 SER 540 HA -0.05 0.15 0.15 -0.75 4.49 3.98 2k2mA6 SER 540 HB2 -0.11 0.07 -0.01 -0.04 3.95 3.86 2k2mA6 SER 540 HB3 -0.08 -0.05 -0.01 -0.04 3.93 3.75